首页|Investigation of vacancy formation energy and binding energy in fcc crystals by pseudopotential technique
Investigation of vacancy formation energy and binding energy in fcc crystals by pseudopotential technique
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NSTL
Elsevier
The parameters of Heine and Abarenkov model potential have been computed for 21 face centered cubic (fcc) closed pack crystals and a comparison is made with their magnitudes to the Ashcroft model potential. The magnitudes of monovacancy and divacancy formation energy are calculated for different fcc crystals and compared with the literature. Huge values of divacancy formation energy and divacancy binding energy in some higher valence fcc metals are attributed to the probability of instability of these defects there. Lastly, the changes in monovacancy formation energy and divacancy formation energy in presence of an impurity in three simple metals Cu, Ag, Au are calculated.
Point defectVacancyFormation energyBinding energyModel pseudopotentialExchange and correlation functionSELF-DIFFUSIONMETALS
NSTL
Elsevier
